[lammps-users] a question about thermod_style command

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1

Dear Steve,

I encounter a question about the thermo_style command, I just write the command blow,
thermo_style custom step vol temp press pxx pyy pzz eng , well , it show a error as
" ERROR: Invalid keyword in thermo_style command ", I found that this due to the " eng " keyword.Couldn’t I print this energy quantities ? Would you give me some suggestion of how to do this?
And I also want to ask you the dimension of the components of pressure tensor ,pxx,pyy,pzz… I guess it’s 10^5 Pa, but I’m not sure.

Thanks a lot.
suzhi Li

2

The correct keyword is epair or pe - see the thermo_style doc page.

Pressure units are discussed on the units doc page.

Steve

3

Dear List:

  Can anyone tell me what's the meaning of this error message? I could not
find it in Lammps Documentation?
   "ERROR: Domain too large for neighbor bins"

   I received this error while trying to use Dihedral harmonic potential in a
bead-spring model for polymer, where I set:
   dihedral_coeff 1 5.0 1 3

  Thanks!

jiwu

4

This error occurs when neighbor lists are built if the simulation box
has become huge. It typically means something else has already
gone wrong with your simulation. E.g. you are shrink-wrapping the
boundaries and an atom has been blown out to infinity.

Steve